Issue 25, 2025

Modeling the projected range of protons in matter: insights from molecular dynamics and quantum chemistry

Abstract

Estimating the projected range of high-energy particles is important for ion implantation and designing shielding strategies for space devices. In this work, we propose a molecular dynamics (MD) workflow to calculate the projected range of protons and demonstrate its capabilities by calculating the projected range of protons in graphite and poly(methyl methacrylate) (PMMA). The results show excellent agreement with reference data. Besides, we investigate irradiation-induced bond breaking by simulating the proton bombardment of a perylene-3,4,9,10-tetracarboxylic dianhydride (PTCDA) molecule and analyze the strain energy accumulated in the system using quantum chemical tools. The findings indicate a correlation between strain energy and the kinetic energy of the primary knock-on atom.

Graphical abstract: Modeling the projected range of protons in matter: insights from molecular dynamics and quantum chemistry

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Article information

Article type
Paper
Submitted
17 Jan 2025
Accepted
11 Jun 2025
First published
11 Jun 2025
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2025,27, 13745-13753

Modeling the projected range of protons in matter: insights from molecular dynamics and quantum chemistry

C. Hsieh, A. Dellwisch and T. Neudecker, Phys. Chem. Chem. Phys., 2025, 27, 13745 DOI: 10.1039/D5CP00223K

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